[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol

C29H29FN2OS — CID 142819669

IUPAC[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol
SMILESC[C@]12CC3C=NN(c4ccc(F)cc4)C3C=C1CCC[C@@H]2C(O)(c1ccccc1)c1ccsc1
InChIInChI=1S/C29H29FN2OS/c1-28-17-20-18-31-32(25-12-10-24(30)11-13-25)26(20)16-22(28)8-5-9-27(28)29(33,23-14-15-34-19-23)21-6-3-2-4-7-21/h2-4,6-7,10-16,18-20,26-27,33H,5,8-9,17H2,1H3/t20?,26?,27-,28-,29?/m0/s1
InChIKeyIFUVZAQCEUETRO-QJDUMZGJSA-N
MW472.63 g/mol
LogP6.75
Rot. Bonds4

About [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol

[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol (PubChem CID 142819669) has the molecular formula C29H29FN2OS and a molecular weight of 472.63 g/mol. Its IUPAC name is [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol.

Molecular Properties

Compound Name[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol
PubChem CID142819669
Molecular FormulaC29H29FN2OS
Molecular Weight472.63 g/mol
Exact Mass472.20
IUPAC Name[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol
SMILESC[C@]12CC3C=NN(c4ccc(F)cc4)C3C=C1CCC[C@@H]2C(O)(c1ccccc1)c1ccsc1
InChIInChI=1S/C29H29FN2OS/c1-28-17-20-18-31-32(25-12-10-24(30)11-13-25)26(20)16-22(28)8-5-9-27(28)29(33,23-14-15-34-19-23)21-6-3-2-4-7-21/h2-4,6-7,10-16,18-20,26-27,33H,5,8-9,17H2,1H3/t20?,26?,27-,28-,29?/m0/s1
InChIKeyIFUVZAQCEUETRO-QJDUMZGJSA-N
XLogP6.75
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol?
The IUPAC name of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol (CID 142819669) is [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol.
What is the SMILES notation for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol?
The canonical SMILES for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol is C[C@]12CC3C=NN(c4ccc(F)cc4)C3C=C1CCC[C@@H]2C(O)(c1ccccc1)c1ccsc1.
What is the InChIKey of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol?
The InChIKey is IFUVZAQCEUETRO-QJDUMZGJSA-N. The full InChI is InChI=1S/C29H29FN2OS/c1-28-17-20-18-31-32(25-12-10-24(30)11-13-25)26(20)16-22(28)8-5-9-27(28)29(33,23-14-15-34-19-23)21-6-3-2-4-7-21/h2-4,6-7,10-16,18-20,26-27,33H,5,8-9,17H2,1H3/t20?,26?,27-,28-,29?/m0/s1.
What are the key properties of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol?
[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol has a molecular weight of 472.63 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9a-hexahydro-3aH-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol is sourced from PubChem (CID 142819669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).